# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_g25-3
_database_code_depnum_ccdc_archive 'CCDC 2394094'
loop_
_audit_author_name
_audit_author_address
'Yang Yun'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2024-12-13 downloaded from the CCDC.
;
_audit_creation_date             2024-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B5 Cs H2 O9'
_chemical_formula_sum            'B5 H2 Cs O9'
_chemical_formula_weight         332.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0270(13)
_cell_length_b                   7.7023(13)
_cell_length_c                   12.0291(18)
_cell_angle_alpha                90
_cell_angle_beta                 110.149(4)
_cell_angle_gamma                90
_cell_volume                     785.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1390
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.108
_cell_measurement_theta_min      3.201
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.537
_exptl_absorpt_coefficient_mu    4.741
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0613 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.8155.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.817
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4964
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.458
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1342
_reflns_number_total             1762
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.040
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1762
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+10.4837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1076
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O1-H1
 0.8 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs01 Cs 0.08348(7) 0.14349(8) 0.77318(4) 0.03552(19) Uani 1 1 d . . . . .
O1 O 0.7561(7) 0.9725(8) 0.5715(5) 0.0279(12) Uani 1 1 d D . . . .
O2 O 0.6237(6) 0.9292(7) 0.3678(4) 0.0246(11) Uani 1 1 d . . . . .
O3 O 0.5333(6) 0.7880(7) 0.5101(4) 0.0247(12) Uani 1 1 d . . . . .
O4 O 0.4102(6) 0.7155(7) 0.3072(4) 0.0257(12) Uani 1 1 d . . . . .
O5 O 0.3266(6) 0.5952(6) 0.4588(4) 0.0221(11) Uani 1 1 d . . . . .
O6 O 0.1203(6) 0.4934(7) 0.2865(4) 0.0234(11) Uani 1 1 d . . . . .
O7 O 0.1456(6) 0.3978(7) 0.4804(4) 0.0242(12) Uani 1 1 d . . . . .
O8 O -0.0622(6) 0.2794(7) 0.3153(5) 0.0255(11) Uani 1 1 d . . . . .
O9 O -0.0335(8) 0.2092(8) 0.5141(5) 0.0313(14) Uani 1 1 d . . . . .
B2 B 0.4204(10) 0.7000(11) 0.4206(7) 0.0209(17) Uani 1 1 d . . . . .
B5 B 0.0017(10) 0.3544(12) 0.2313(7) 0.0234(17) Uani 1 1 d . . . . .
B3 B 0.1941(10) 0.4963(11) 0.4037(7) 0.0201(16) Uani 1 1 d . . . . .
B4 B 0.0158(10) 0.2924(12) 0.4332(8) 0.0230(17) Uani 1 1 d . . . . .
B1 B 0.6383(10) 0.8951(11) 0.4820(7) 0.0215(17) Uani 1 1 d . . . . .
H9 H -0.099(9) 0.154(10) 0.482(6) 0.005(19) Uiso 1 1 d . . . . .
H1 H 0.74(2) 1.02(2) 0.625(10) 0.14(7) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs01 O1 3.378(5) 1_445 ?
Cs01 O2 3.641(5) 3_666 ?
Cs01 O2 3.460(5) 4_576 ?
Cs01 O3 3.322(5) 2_546 ?
Cs01 O4 3.271(6) 4_566 ?
Cs01 O5 3.064(5) 2_546 ?
Cs01 O6 3.288(5) 3_566 ?
Cs01 O7 3.654(5) 2_546 ?
Cs01 O8 3.118(5) 4_666 ?
Cs01 O8 3.412(5) 3_556 ?
Cs01 O9 2.970(6) . ?
Cs01 B2 3.722(8) 2_546 ?
Cs01 H9 3.32(7) . ?
O1 B1 1.363(10) . ?
O1 H1 0.80(2) . ?
O2 B5 1.451(10) 2 ?
O2 B1 1.360(9) . ?
O3 B2 1.379(10) . ?
O3 B1 1.383(10) . ?
O4 B2 1.340(9) . ?
O4 B5 1.498(9) 2 ?
O5 B2 1.359(10) . ?
O5 B3 1.380(10) . ?
O6 B5 1.498(10) . ?
O6 B3 1.337(9) . ?
O7 B3 1.377(9) . ?
O7 B4 1.377(10) . ?
O8 B5 1.445(10) . ?
O8 B4 1.352(10) . ?
O9 B4 1.361(10) . ?
O9 H9 0.73(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cs01 O2 125.01(13) 1_445 4_576 ?
O1 Cs01 O2 101.62(13) 1_445 3_666 ?
O1 Cs01 O7 123.78(13) 1_445 2_546 ?
O1 Cs01 O8 57.48(14) 1_445 3_556 ?
O1 Cs01 B2 116.89(17) 1_445 2_546 ?
O1 Cs01 H9 42.1(13) 1_445 . ?
O2 Cs01 O2 106.77(12) 4_576 3_666 ?
O2 Cs01 O7 105.11(12) 4_576 2_546 ?
O2 Cs01 O7 84.70(11) 3_666 2_546 ?
O2 Cs01 B2 137.28(16) 3_666 2_546 ?
O2 Cs01 B2 66.36(15) 4_576 2_546 ?
O2 Cs01 H9 106.3(13) 4_576 . ?
O2 Cs01 H9 71.9(12) 3_666 . ?
O3 Cs01 O1 104.98(14) 2_546 1_445 ?
O3 Cs01 O2 153.40(12) 2_546 3_666 ?
O3 Cs01 O2 56.57(13) 2_546 4_576 ?
O3 Cs01 O7 80.89(11) 2_546 2_546 ?
O3 Cs01 O8 124.45(13) 2_546 3_556 ?
O3 Cs01 B2 21.64(16) 2_546 2_546 ?
O3 Cs01 H9 130.0(12) 2_546 . ?
O4 Cs01 O1 54.73(13) 4_566 1_445 ?
O4 Cs01 O2 139.77(12) 4_566 4_576 ?
O4 Cs01 O2 112.53(12) 4_566 3_666 ?
O4 Cs01 O3 83.71(13) 4_566 2_546 ?
O4 Cs01 O6 119.39(13) 4_566 3_566 ?
O4 Cs01 O7 71.10(13) 4_566 2_546 ?
O4 Cs01 O8 41.75(12) 4_566 3_556 ?
O4 Cs01 B2 78.88(15) 4_566 2_546 ?
O4 Cs01 H9 93.9(14) 4_566 . ?
O5 Cs01 O1 123.86(14) 2_546 1_445 ?
O5 Cs01 O2 119.97(12) 2_546 3_666 ?
O5 Cs01 O2 79.03(12) 2_546 4_576 ?
O5 Cs01 O3 41.91(13) 2_546 2_546 ?
O5 Cs01 O4 74.36(13) 2_546 4_566 ?
O5 Cs01 O6 104.98(12) 2_546 3_566 ?
O5 Cs01 O7 39.02(12) 2_546 2_546 ?
O5 Cs01 O8 88.12(14) 2_546 4_666 ?
O5 Cs01 O8 100.27(13) 2_546 3_556 ?
O5 Cs01 B2 20.29(16) 2_546 2_546 ?
O5 Cs01 H9 165.6(13) 2_546 . ?
O6 Cs01 O1 83.66(13) 3_566 1_445 ?
O6 Cs01 O2 41.43(12) 3_566 4_576 ?
O6 Cs01 O2 118.06(12) 3_566 3_666 ?
O6 Cs01 O3 65.26(12) 3_566 2_546 ?
O6 Cs01 O7 141.75(11) 3_566 2_546 ?
O6 Cs01 O8 140.98(13) 3_566 3_556 ?
O6 Cs01 B2 85.49(15) 3_566 2_546 ?
O6 Cs01 H9 73.2(13) 3_566 . ?
O7 Cs01 B2 59.31(15) 2_546 2_546 ?
O7 Cs01 H9 145.0(13) 2_546 . ?
O8 Cs01 O1 141.77(14) 4_666 1_445 ?
O8 Cs01 O2 77.28(13) 4_666 4_576 ?
O8 Cs01 O2 71.33(12) 3_556 3_666 ?
O8 Cs01 O2 177.37(12) 3_556 4_576 ?
O8 Cs01 O2 40.23(13) 4_666 3_666 ?
O8 Cs01 O3 113.18(13) 4_666 2_546 ?
O8 Cs01 O4 130.43(14) 4_666 4_566 ?
O8 Cs01 O6 109.81(13) 4_666 3_566 ?
O8 Cs01 O7 73.06(12) 3_556 2_546 ?
O8 Cs01 O7 66.70(13) 4_666 2_546 ?
O8 Cs01 O8 100.19(12) 4_666 3_556 ?
O8 Cs01 B2 113.69(15) 3_556 2_546 ?
O8 Cs01 B2 100.12(16) 4_666 2_546 ?
O8 Cs01 H9 74.9(13) 3_556 . ?
O8 Cs01 H9 106.0(13) 4_666 . ?
O9 Cs01 O1 53.56(16) . 1_445 ?
O9 Cs01 O2 98.17(15) . 4_576 ?
O9 Cs01 O2 65.81(14) . 3_666 ?
O9 Cs01 O3 132.23(15) . 2_546 ?
O9 Cs01 O4 105.25(15) . 4_566 ?
O9 Cs01 O5 174.04(15) . 2_546 ?
O9 Cs01 O6 69.87(15) . 3_566 ?
O9 Cs01 O7 146.75(14) . 2_546 ?
O9 Cs01 O8 82.76(15) . 3_556 ?
O9 Cs01 O8 96.43(15) . 4_666 ?
O9 Cs01 B2 153.87(18) . 2_546 ?
O9 Cs01 H9 11.6(13) . . ?
B2 Cs01 H9 150.6(13) 2_546 . ?
Cs01 O1 H1 69(10) 1_665 . ?
B1 O1 Cs01 171.7(5) . 1_665 ?
B1 O1 H1 119(10) . . ?
Cs01 O2 Cs01 90.23(12) 4_675 3_666 ?
B5 O2 Cs01 92.5(4) 2 3_666 ?
B5 O2 Cs01 98.3(4) 2 4_675 ?
B1 O2 Cs01 118.6(4) . 4_675 ?
B1 O2 Cs01 127.4(5) . 3_666 ?
B1 O2 B5 121.9(6) . 2 ?
B2 O3 Cs01 95.7(4) . 2_556 ?
B2 O3 B1 119.1(6) . . ?
B1 O3 Cs01 145.2(4) . 2_556 ?
B2 O4 Cs01 100.6(4) . 4_665 ?
B2 O4 B5 121.3(6) . 2 ?
B5 O4 Cs01 103.7(4) 2 4_665 ?
B2 O5 Cs01 108.3(4) . 2_556 ?
B2 O5 B3 134.7(6) . . ?
B3 O5 Cs01 116.3(4) . 2_556 ?
B5 O6 Cs01 104.5(4) . 3_566 ?
B3 O6 Cs01 104.8(4) . 3_566 ?
B3 O6 B5 120.0(6) . . ?
B3 O7 Cs01 88.9(4) . 2_556 ?
B3 O7 B4 118.0(6) . . ?
B4 O7 Cs01 151.3(4) . 2_556 ?
Cs01 O8 Cs01 100.76(14) 4_565 3_556 ?
B5 O8 Cs01 99.0(4) . 3_556 ?
B5 O8 Cs01 116.4(4) . 4_565 ?
B4 O8 Cs01 110.5(5) . 3_556 ?
B4 O8 Cs01 106.9(4) . 4_565 ?
B4 O8 B5 121.0(6) . . ?
Cs01 O9 H9 113(6) . . ?
B4 O9 Cs01 138.2(5) . . ?
B4 O9 H9 107(6) . . ?
Cs01 B2 Cs01 121.6(2) 2_556 4_665 ?
O3 B2 Cs01 114.2(5) . 4_665 ?
O3 B2 Cs01 62.7(4) . 2_556 ?
O4 B2 Cs01 175.5(6) . 2_556 ?
O4 B2 Cs01 58.9(4) . 4_665 ?
O4 B2 O3 121.6(7) . . ?
O4 B2 O5 124.4(7) . . ?
O5 B2 Cs01 51.4(3) . 2_556 ?
O5 B2 Cs01 97.6(4) . 4_665 ?
O5 B2 O3 114.0(6) . . ?
Cs01 B5 Cs01 157.9(2) 3_556 3_566 ?
O2 B5 Cs01 106.5(5) 2_545 3_556 ?
O2 B5 Cs01 60.3(4) 2_545 3_566 ?
O2 B5 O4 112.2(6) 2_545 2_545 ?
O2 B5 O6 108.4(7) 2_545 . ?
O4 B5 Cs01 54.4(4) 2_545 3_556 ?
O4 B5 Cs01 145.0(5) 2_545 3_566 ?
O4 B5 O6 105.9(6) 2_545 . ?
O6 B5 Cs01 144.6(5) . 3_556 ?
O6 B5 Cs01 53.9(3) . 3_566 ?
O8 B5 Cs01 106.2(4) . 3_566 ?
O8 B5 Cs01 59.6(4) . 3_556 ?
O8 B5 O2 110.3(6) . 2_545 ?
O8 B5 O4 108.2(6) . 2_545 ?
O8 B5 O6 111.8(6) . . ?
Cs01 B3 Cs01 110.9(2) 3_566 2_556 ?
O5 B3 Cs01 99.1(4) . 3_566 ?
O5 B3 Cs01 45.1(3) . 2_556 ?
O6 B3 Cs01 55.6(4) . 3_566 ?
O6 B3 Cs01 163.7(5) . 2_556 ?
O6 B3 O5 123.4(7) . . ?
O6 B3 O7 122.7(7) . . ?
O7 B3 Cs01 118.1(5) . 3_566 ?
O7 B3 Cs01 70.4(4) . 2_556 ?
O7 B3 O5 113.9(6) . . ?
O7 B4 Cs01 136.3(5) . 4_565 ?
O8 B4 Cs01 52.9(4) . 4_565 ?
O8 B4 O7 122.6(7) . . ?
O8 B4 O9 122.3(7) . . ?
O9 B4 Cs01 83.7(5) . 4_565 ?
O9 B4 O7 115.0(7) . . ?
O1 B1 O3 118.8(7) . . ?
O2 B1 O1 119.4(7) . . ?
O2 B1 O3 121.8(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H9 O1 0.73(7) 2.41(8) 2.883(8) 125(7) 1_445 yes
O1 H1 O6 0.80(2) 2.50(9) 3.232(8) 152(18) 4_676 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs01 O2 B1 O1 58.9(9) 3_666 . . . ?
Cs01 O2 B1 O1 -56.1(9) 4_675 . . . ?
Cs01 O2 B1 O3 121.7(6) 4_675 . . . ?
Cs01 O2 B1 O3 -123.3(6) 3_666 . . . ?
Cs01 O3 B2 Cs01 -114.4(3) 2_556 . . 4_665 ?
Cs01 O3 B2 O4 178.4(7) 2_556 . . . ?
Cs01 O3 B2 O5 -3.4(7) 2_556 . . . ?
Cs01 O3 B1 O1 7.4(13) 2_556 . . . ?
Cs01 O3 B1 O2 -170.5(5) 2_556 . . . ?
Cs01 O4 B2 O3 101.0(7) 4_665 . . . ?
Cs01 O4 B2 O5 -76.9(8) 4_665 . . . ?
Cs01 O5 B2 Cs01 124.7(2) 2_556 . . 4_665 ?
Cs01 O5 B2 O3 3.9(7) 2_556 . . . ?
Cs01 O5 B2 O4 -178.0(6) 2_556 . . . ?
Cs01 O5 B3 Cs01 110.5(3) 2_556 . . 3_566 ?
Cs01 O5 B3 O6 165.1(6) 2_556 . . . ?
Cs01 O5 B3 O7 -15.9(8) 2_556 . . . ?
Cs01 O6 B5 Cs01 -162.3(6) 3_566 . . 3_556 ?
Cs01 O6 B5 O2 27.2(6) 3_566 . . 2_545 ?
Cs01 O6 B5 O4 147.8(4) 3_566 . . 2_545 ?
Cs01 O6 B5 O8 -94.5(6) 3_566 . . . ?
Cs01 O6 B3 Cs01 -37(2) 3_566 . . 2_556 ?
Cs01 O6 B3 O5 -77.3(8) 3_566 . . . ?
Cs01 O6 B3 O7 103.8(7) 3_566 . . . ?
Cs01 O7 B3 Cs01 -103.8(3) 2_556 . . 3_566 ?
Cs01 O7 B3 O5 11.9(6) 2_556 . . . ?
Cs01 O7 B3 O6 -169.1(7) 2_556 . . . ?
Cs01 O7 B4 Cs01 90.5(11) 2_556 . . 4_565 ?
Cs01 O7 B4 O8 158.9(6) 2_556 . . . ?
Cs01 O7 B4 O9 -17.8(14) 2_556 . . . ?
Cs01 O8 B5 Cs01 54.7(4) 4_565 . . 3_566 ?
Cs01 O8 B5 Cs01 -106.8(3) 4_565 . . 3_556 ?
Cs01 O8 B5 Cs01 161.5(2) 3_556 . . 3_566 ?
Cs01 O8 B5 O2 -9.1(8) 4_565 . . 2_545 ?
Cs01 O8 B5 O2 97.8(6) 3_556 . . 2_545 ?
Cs01 O8 B5 O4 -132.1(5) 4_565 . . 2_545 ?
Cs01 O8 B5 O4 -25.3(6) 3_556 . . 2_545 ?
Cs01 O8 B5 O6 -141.5(5) 3_556 . . . ?
Cs01 O8 B5 O6 111.7(5) 4_565 . . . ?
Cs01 O8 B4 Cs01 -108.8(3) 3_556 . . 4_565 ?
Cs01 O8 B4 O7 -126.3(7) 4_565 . . . ?
Cs01 O8 B4 O7 124.9(7) 3_556 . . . ?
Cs01 O8 B4 O9 50.1(9) 4_565 . . . ?
Cs01 O8 B4 O9 -58.7(8) 3_556 . . . ?
Cs01 O9 B4 Cs01 -150.1(6) . . . 4_565 ?
Cs01 O9 B4 O7 -11.4(12) . . . . ?
Cs01 O9 B4 O8 171.9(5) . . . . ?
B2 O3 B1 O1 -175.6(7) . . . . ?
B2 O3 B1 O2 6.5(11) . . . . ?
B2 O5 B3 Cs01 -58.7(9) . . . 3_566 ?
B2 O5 B3 Cs01 -169.2(10) . . . 2_556 ?
B2 O5 B3 O6 -4.1(13) . . . . ?
B2 O5 B3 O7 174.9(7) . . . . ?
B5 O2 B1 O1 -178.4(7) 2 . . . ?
B5 O2 B1 O3 -0.5(11) 2 . . . ?
B5 O4 B2 Cs01 -113.4(7) 2 . . 4_665 ?
B5 O4 B2 O3 -12.4(11) 2 . . . ?
B5 O4 B2 O5 169.7(7) 2 . . . ?
B5 O6 B3 Cs01 -153.7(16) . . . 2_556 ?
B5 O6 B3 Cs01 -116.9(6) . . . 3_566 ?
B5 O6 B3 O5 165.9(7) . . . . ?
B5 O6 B3 O7 -13.1(11) . . . . ?
B5 O8 B4 Cs01 136.4(7) . . . 4_565 ?
B5 O8 B4 O7 10.1(11) . . . . ?
B5 O8 B4 O9 -173.5(7) . . . . ?
B3 O5 B2 Cs01 169.8(10) . . . 2_556 ?
B3 O5 B2 Cs01 -65.5(8) . . . 4_665 ?
B3 O5 B2 O3 173.7(7) . . . . ?
B3 O5 B2 O4 -8.2(13) . . . . ?
B3 O6 B5 Cs01 117.0(6) . . . 3_566 ?
B3 O6 B5 Cs01 -45.3(10) . . . 3_556 ?
B3 O6 B5 O2 144.2(6) . . . 2_545 ?
B3 O6 B5 O4 -95.2(7) . . . 2_545 ?
B3 O6 B5 O8 22.4(9) . . . . ?
B3 O7 B4 Cs01 -66.7(9) . . . 4_565 ?
B3 O7 B4 O8 1.7(11) . . . . ?
B3 O7 B4 O9 -175.0(7) . . . . ?
B4 O7 B3 Cs01 169.3(6) . . . 2_556 ?
B4 O7 B3 Cs01 65.5(7) . . . 3_566 ?
B4 O7 B3 O5 -178.8(6) . . . . ?
B4 O7 B3 O6 0.2(11) . . . . ?
B4 O8 B5 Cs01 120.6(7) . . . 3_556 ?
B4 O8 B5 Cs01 -77.9(7) . . . 3_566 ?
B4 O8 B5 O2 -141.6(7) . . . 2_545 ?
B4 O8 B5 O4 95.3(8) . . . 2_545 ?
B4 O8 B5 O6 -20.9(9) . . . . ?
B1 O3 B2 Cs01 -178.3(7) . . . 2_556 ?
B1 O3 B2 Cs01 67.3(7) . . . 4_665 ?
B1 O3 B2 O4 0.2(11) . . . . ?
B1 O3 B2 O5 178.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s182
_database_code_depnum_ccdc_archive 'CCDC 2394095'
loop_
_audit_author_name
_audit_author_address
'Yang Yun'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2024-12-13 downloaded from the CCDC.
;
_audit_creation_date             2024-09-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        K2B5O8(OH)
_chemical_formula_moiety         'B5 H K2 O9'
_chemical_formula_sum            'B5 H K2 O9'
_chemical_formula_weight         277.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   8.5523(8)
_cell_length_b                   7.3326(7)
_cell_length_c                   12.9739(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     813.60(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1767
_cell_measurement_temperature    243.0
_cell_measurement_theta_max      27.205
_cell_measurement_theta_min      2.778
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1090 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.8530.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6084
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.778
_diffrn_ambient_temperature      243.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                1686
_reflns_number_total             1868
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 735 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1868
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+0.3870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0735
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 O9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.5754(6) 1.0003(7) 0.6318(4) 0.0129(9) Uani 1 1 d . . . . .
B2 B 0.6397(5) 0.7508(6) 0.7543(4) 0.0129(9) Uani 1 1 d . . . . .
B3 B 0.8167(5) 0.8350(6) 0.6077(4) 0.0123(9) Uani 1 1 d . . . . .
B4 B 0.8075(5) 0.6644(7) 0.4351(4) 0.0129(10) Uani 1 1 d . . . . .
B5 B 0.9003(6) 0.4389(7) 0.3205(4) 0.0161(10) Uani 1 1 d . . . . .
K1 K 0.64531(13) 1.06677(15) 0.38663(9) 0.0291(3) Uani 1 1 d . . . . .
K2 K 0.81144(13) 0.36842(14) 0.61875(9) 0.0269(3) Uani 1 1 d . . . . .
O1 O 0.4816(3) 1.1305(4) 0.5893(2) 0.0134(6) Uani 1 1 d . . . . .
O2 O 0.7254(3) 1.0023(4) 0.5937(2) 0.0153(6) Uani 1 1 d . . . . .
O3 O 0.5287(4) 0.8773(4) 0.7044(2) 0.0138(6) Uani 1 1 d . . . . .
O4 O 0.7935(3) 0.7607(4) 0.7107(2) 0.0147(6) Uani 1 1 d . . . . .
O5 O 0.7631(4) 0.6957(4) 0.5332(2) 0.0163(7) Uani 1 1 d . . . . .
O6 O 0.8504(3) 0.7953(4) 0.3668(2) 0.0138(6) Uani 1 1 d . . . . .
O7 O 0.8113(4) 0.4809(4) 0.4064(2) 0.0202(7) Uani 1 1 d . . . . .
O8 O 0.9297(4) 0.5631(4) 0.2463(2) 0.0171(6) Uani 1 1 d . . . . .
O9 O 0.9503(4) 0.2624(5) 0.3154(3) 0.0264(8) Uani 1 1 d . . . . .
H9 H 0.946222 0.240656 0.240119 0.032 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 K1 3.273(5) . ?
B1 K2 3.375(5) 1_565 ?
B1 K2 3.526(5) 3_465 ?
B1 O1 1.363(5) . ?
B1 O2 1.376(6) . ?
B1 O3 1.363(6) . ?
B2 K1 3.268(5) 2_675 ?
B2 K1 3.420(5) 4_655 ?
B2 K2 3.426(5) 3_465 ?
B2 O3 1.477(6) . ?
B2 O4 1.434(5) . ?
B2 O6 1.498(6) 4_655 ?
B2 O8 1.503(5) 4_655 ?
B3 K2 3.425(5) . ?
B3 O1 1.453(5) 3_575 ?
B3 O2 1.465(5) . ?
B3 O4 1.457(6) . ?
B3 O5 1.480(5) . ?
B4 K1 3.554(5) 3_575 ?
B4 K1 3.320(5) . ?
B4 K2 3.223(5) . ?
B4 O5 1.347(6) . ?
B4 O6 1.357(6) . ?
B4 O7 1.397(6) . ?
B5 K2 3.225(5) 4_654 ?
B5 O7 1.384(6) . ?
B5 O8 1.349(6) . ?
B5 O9 1.365(6) . ?
K1 O1 3.015(3) . ?
K1 O2 2.812(3) . ?
K1 O3 2.824(3) 2_674 ?
K1 O4 3.244(3) 4_654 ?
K1 O6 2.730(3) 3_475 ?
K1 O6 2.665(3) . ?
K1 O7 3.362(3) 1_565 ?
K1 O9 3.117(4) 1_565 ?
K1 O9 3.076(4) 3_465 ?
K2 O1 3.339(3) 1_545 ?
K2 O2 2.802(3) 1_545 ?
K2 O3 2.817(3) 3_565 ?
K2 O4 3.117(3) . ?
K2 O5 2.676(3) . ?
K2 O7 2.876(3) . ?
K2 O8 3.005(3) 4_655 ?
K2 O8 2.809(3) 2_765 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
K1 B1 K2 100.63(12) . 3_465 ?
K1 B1 K2 73.90(10) . 1_565 ?
K2 B1 K2 173.59(16) 1_565 3_465 ?
O1 B1 K1 67.0(2) . . ?
O1 B1 K2 98.1(3) . 3_465 ?
O1 B1 K2 76.8(2) . 1_565 ?
O1 B1 O2 113.3(4) . . ?
O2 B1 K1 58.5(2) . . ?
O2 B1 K2 54.2(2) . 1_565 ?
O2 B1 K2 126.0(3) . 3_465 ?
O3 B1 K1 145.4(3) . . ?
O3 B1 K2 137.6(3) . 1_565 ?
O3 B1 K2 48.6(2) . 3_465 ?
O3 B1 O1 124.8(4) . . ?
O3 B1 O2 121.9(4) . . ?
K1 B2 K1 81.95(11) 2_675 4_655 ?
K1 B2 K2 150.57(15) 4_655 3_465 ?
K1 B2 K2 76.28(10) 2_675 3_465 ?
O3 B2 K1 59.6(2) . 2_675 ?
O3 B2 K1 98.1(2) . 4_655 ?
O3 B2 K2 53.7(2) . 3_465 ?
O3 B2 O6 109.1(3) . 4_655 ?
O3 B2 O8 106.9(3) . 4_655 ?
O4 B2 K1 150.6(3) . 2_675 ?
O4 B2 K1 70.8(2) . 4_655 ?
O4 B2 K2 124.2(3) . 3_465 ?
O4 B2 O3 112.6(4) . . ?
O4 B2 O6 108.8(4) . 4_655 ?
O4 B2 O8 112.4(3) . 4_655 ?
O6 B2 K1 56.01(19) 4_655 2_675 ?
O6 B2 K1 48.15(19) 4_655 4_655 ?
O6 B2 K2 127.0(3) 4_655 3_465 ?
O6 B2 O8 106.8(3) 4_655 4_655 ?
O8 B2 K1 96.7(2) 4_655 2_675 ?
O8 B2 K1 150.2(3) 4_655 4_655 ?
O8 B2 K2 53.62(19) 4_655 3_465 ?
O1 B3 K2 101.2(2) 3_575 . ?
O1 B3 O2 110.5(3) 3_575 . ?
O1 B3 O4 110.4(4) 3_575 . ?
O1 B3 O5 108.3(3) 3_575 . ?
O2 B3 K2 146.6(3) . . ?
O2 B3 O5 109.4(4) . . ?
O4 B3 K2 65.5(2) . . ?
O4 B3 O2 110.8(3) . . ?
O4 B3 O5 107.4(3) . . ?
O5 B3 K2 48.19(19) . . ?
K1 B4 K1 79.24(11) . 3_575 ?
K2 B4 K1 119.73(14) . 3_575 ?
K2 B4 K1 137.98(16) . . ?
O5 B4 K1 84.8(3) . . ?
O5 B4 K1 107.6(3) . 3_575 ?
O5 B4 K2 54.5(2) . . ?
O5 B4 O6 124.9(4) . . ?
O5 B4 O7 115.0(4) . . ?
O6 B4 K1 50.3(2) . . ?
O6 B4 K1 43.3(2) . 3_575 ?
O6 B4 K2 163.0(3) . . ?
O6 B4 O7 120.0(4) . . ?
O7 B4 K1 144.6(3) . . ?
O7 B4 K1 117.9(3) . 3_575 ?
O7 B4 K2 63.2(2) . . ?
O7 B5 K2 112.3(3) . 4_654 ?
O8 B5 K2 68.5(2) . 4_654 ?
O8 B5 O7 121.8(4) . . ?
O8 B5 O9 123.2(4) . . ?
O9 B5 K2 89.1(3) . 4_654 ?
O9 B5 O7 115.0(4) . . ?
B1 K1 B4 76.10(12) . . ?
B1 K1 O7 97.92(10) . 1_565 ?
B2 K1 B1 115.79(13) 2_674 . ?
B2 K1 B4 140.80(12) 2_674 . ?
B2 K1 O7 89.15(10) 2_674 1_565 ?
B4 K1 O7 127.72(11) . 1_565 ?
O1 K1 B1 24.60(10) . . ?
O1 K1 B2 92.77(11) . 2_674 ?
O1 K1 B4 99.58(10) . . ?
O1 K1 O4 142.72(9) . 4_654 ?
O1 K1 O7 89.41(8) . 1_565 ?
O1 K1 O9 97.57(9) . 3_465 ?
O1 K1 O9 125.16(10) . 1_565 ?
O2 K1 B1 24.67(11) . . ?
O2 K1 B2 138.79(11) . 2_674 ?
O2 K1 B4 64.39(10) . . ?
O2 K1 O1 46.08(8) . . ?
O2 K1 O3 162.30(10) . 2_674 ?
O2 K1 O4 121.10(8) . 4_654 ?
O2 K1 O7 88.64(9) . 1_565 ?
O2 K1 O9 99.01(10) . 1_565 ?
O2 K1 O9 106.70(10) . 3_465 ?
O3 K1 B1 137.65(11) 2_674 . ?
O3 K1 B2 26.81(10) 2_674 2_674 ?
O3 K1 B4 120.53(11) 2_674 . ?
O3 K1 O1 117.58(8) 2_674 . ?
O3 K1 O4 66.19(8) 2_674 4_654 ?
O3 K1 O7 98.92(9) 2_674 1_565 ?
O3 K1 O9 97.23(10) 2_674 1_565 ?
O3 K1 O9 64.95(10) 2_674 3_465 ?
O4 K1 B1 127.61(11) 4_654 . ?
O4 K1 B2 91.95(10) 4_654 2_674 ?
O4 K1 B4 56.71(10) 4_654 . ?
O4 K1 O7 127.63(8) 4_654 1_565 ?
O6 K1 B1 88.73(11) 3_475 . ?
O6 K1 B1 95.90(11) . . ?
O6 K1 B2 27.06(10) 3_475 2_674 ?
O6 K1 B2 138.24(11) . 2_674 ?
O6 K1 B4 137.14(11) 3_475 . ?
O6 K1 B4 23.05(10) . . ?
O6 K1 O1 66.15(8) 3_475 . ?
O6 K1 O1 120.36(9) . . ?
O6 K1 O2 112.18(9) 3_475 . ?
O6 K1 O2 78.83(9) . . ?
O6 K1 O3 51.70(8) 3_475 2_674 ?
O6 K1 O3 111.99(9) . 2_674 ?
O6 K1 O4 109.82(9) 3_475 4_654 ?
O6 K1 O4 46.30(8) . 4_654 ?
O6 K1 O6 151.12(9) . 3_475 ?
O6 K1 O7 113.83(10) . 1_565 ?
O6 K1 O7 93.59(9) 3_475 1_565 ?
O6 K1 O9 75.04(10) . 3_465 ?
O6 K1 O9 125.09(10) 3_475 1_565 ?
O6 K1 O9 76.37(9) . 1_565 ?
O6 K1 O9 76.19(10) 3_475 3_465 ?
O9 K1 B1 120.64(12) 1_565 . ?
O9 K1 B1 94.36(11) 3_465 . ?
O9 K1 B2 76.05(11) 3_465 2_674 ?
O9 K1 B2 106.27(11) 1_565 2_674 ?
O9 K1 B4 96.63(11) 1_565 . ?
O9 K1 B4 65.56(11) 3_465 . ?
O9 K1 O4 88.55(9) 1_565 4_654 ?
O9 K1 O4 48.17(8) 3_465 4_654 ?
O9 K1 O7 163.86(10) 3_465 1_565 ?
O9 K1 O7 41.72(8) 1_565 1_565 ?
O9 K1 O9 136.53(12) 3_465 1_565 ?
B1 K2 B3 144.00(12) 1_545 . ?
B4 K2 B1 124.71(12) . 1_545 ?
B4 K2 B3 45.29(12) . . ?
B4 K2 B5 119.09(13) . 4_655 ?
B4 K2 O1 104.97(10) . 1_545 ?
B5 K2 B1 75.60(12) 4_655 1_545 ?
B5 K2 B3 83.18(12) 4_655 . ?
B5 K2 O1 72.67(11) 4_655 1_545 ?
O1 K2 B1 23.42(9) 1_545 1_545 ?
O1 K2 B3 121.90(10) 1_545 . ?
O2 K2 B1 23.47(10) 1_545 1_545 ?
O2 K2 B3 162.86(11) 1_545 . ?
O2 K2 B4 123.81(11) 1_545 . ?
O2 K2 B5 95.76(11) 1_545 4_655 ?
O2 K2 O1 42.64(8) 1_545 1_545 ?
O2 K2 O3 66.81(9) 1_545 3_565 ?
O2 K2 O4 156.25(9) 1_545 . ?
O2 K2 O7 99.39(10) 1_545 . ?
O2 K2 O8 109.81(9) 1_545 4_655 ?
O2 K2 O8 116.52(9) 1_545 2_765 ?
O3 K2 B1 82.14(11) 3_565 1_545 ?
O3 K2 B3 130.30(11) 3_565 . ?
O3 K2 B4 136.82(11) 3_565 . ?
O3 K2 B5 98.80(12) 3_565 4_655 ?
O3 K2 O1 105.57(8) 3_565 1_545 ?
O3 K2 O4 118.14(9) 3_565 . ?
O3 K2 O7 124.17(10) 3_565 . ?
O3 K2 O8 122.65(9) 3_565 4_655 ?
O4 K2 B1 133.57(11) . 1_545 ?
O4 K2 B3 25.17(10) . . ?
O4 K2 B4 70.18(10) . . ?
O4 K2 B5 60.92(11) . 4_655 ?
O4 K2 O1 118.97(8) . 1_545 ?
O5 K2 B1 130.20(11) . 1_545 ?
O5 K2 B3 24.34(10) . . ?
O5 K2 B4 24.20(11) . . ?
O5 K2 B5 96.10(12) . 4_655 ?
O5 K2 O1 106.89(9) . 1_545 ?
O5 K2 O2 140.37(10) . 1_545 ?
O5 K2 O3 147.05(10) . 3_565 ?
O5 K2 O4 47.46(8) . . ?
O5 K2 O7 49.11(9) . . ?
O5 K2 O8 101.88(10) . 2_765 ?
O5 K2 O8 72.33(9) . 4_655 ?
O7 K2 B1 106.09(11) . 1_545 ?
O7 K2 B3 70.94(11) . . ?
O7 K2 B4 25.68(11) . . ?
O7 K2 B5 137.00(11) . 4_655 ?
O7 K2 O1 92.27(9) . 1_545 ?
O7 K2 O4 95.86(9) . . ?
O7 K2 O8 113.01(9) . 4_655 ?
O8 K2 B1 125.79(11) 2_765 1_545 ?
O8 K2 B1 86.65(10) 4_655 1_545 ?
O8 K2 B3 63.74(10) 4_655 . ?
O8 K2 B3 80.54(10) 2_765 . ?
O8 K2 B4 94.58(11) 4_655 . ?
O8 K2 B4 108.86(11) 2_765 . ?
O8 K2 B5 86.33(12) 2_765 4_655 ?
O8 K2 B5 24.69(11) 4_655 4_655 ?
O8 K2 O1 145.77(9) 2_765 1_545 ?
O8 K2 O1 74.42(8) 4_655 1_545 ?
O8 K2 O3 50.37(9) 2_765 3_565 ?
O8 K2 O4 69.41(9) 2_765 . ?
O8 K2 O4 46.94(8) 4_655 . ?
O8 K2 O7 120.89(10) 2_765 . ?
O8 K2 O8 97.57(9) 2_765 4_655 ?
B1 O1 B3 128.8(3) . 3_475 ?
B1 O1 K1 88.4(2) . . ?
B1 O1 K2 79.8(2) . 1_565 ?
B3 O1 K1 128.4(2) 3_475 . ?
B3 O1 K2 135.3(2) 3_475 1_565 ?
K1 O1 K2 77.79(7) . 1_565 ?
B1 O2 B3 116.3(3) . . ?
B1 O2 K1 96.8(2) . . ?
B1 O2 K2 102.3(3) . 1_565 ?
B3 O2 K1 112.9(2) . . ?
B3 O2 K2 130.4(2) . 1_565 ?
K2 O2 K1 90.80(9) 1_565 . ?
B1 O3 B2 122.0(3) . . ?
B1 O3 K1 129.5(3) . 2_675 ?
B1 O3 K2 110.1(2) . 3_465 ?
B2 O3 K1 93.6(2) . 2_675 ?
B2 O3 K2 101.3(2) . 3_465 ?
K2 O3 K1 94.32(10) 3_465 2_675 ?
B2 O4 B3 120.4(3) . . ?
B2 O4 K1 84.6(2) . 4_655 ?
B2 O4 K2 98.6(2) . . ?
B3 O4 K1 111.4(2) . 4_655 ?
B3 O4 K2 89.3(2) . . ?
K2 O4 K1 154.12(11) . 4_655 ?
B3 O5 K2 107.5(2) . . ?
B4 O5 B3 130.3(4) . . ?
B4 O5 K2 101.3(3) . . ?
B2 O6 K1 107.1(2) 4_654 . ?
B2 O6 K1 96.9(2) 4_654 3_575 ?
B4 O6 B2 119.8(4) . 4_654 ?
B4 O6 K1 116.8(3) . 3_575 ?
B4 O6 K1 106.7(3) . . ?
K1 O6 K1 108.80(11) . 3_575 ?
B4 O7 K1 151.7(3) . 1_545 ?
B4 O7 K2 91.2(3) . . ?
B5 O7 B4 116.2(4) . . ?
B5 O7 K1 88.3(3) . 1_545 ?
B5 O7 K2 135.0(3) . . ?
K2 O7 K1 79.29(8) . 1_545 ?
B2 O8 K2 100.9(2) 4_654 2_764 ?
B2 O8 K2 101.7(2) 4_654 4_654 ?
B5 O8 B2 119.7(4) . 4_654 ?
B5 O8 K2 133.5(3) . 2_764 ?
B5 O8 K2 86.8(3) . 4_654 ?
K2 O8 K2 107.55(10) 2_764 4_654 ?
B5 O9 K1 154.1(3) . 3_565 ?
B5 O9 K1 99.2(3) . 1_545 ?
K1 O9 K1 90.21(9) 3_565 1_545 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H9 O1 0.99 2.21 3.143(4) 157.6 4_644 yes
O9 H9 O3 0.99 2.71 3.175(5) 108.9 4_644 yes
O9 H9 O4 0.99 2.26 2.584(5) 97.6 2_764 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1118
_database_code_depnum_ccdc_archive 'CCDC 2394096'
loop_
_audit_author_name
_audit_author_address
'Yang Yun'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2024-12-13 downloaded from the CCDC.
;
_audit_creation_date             2021-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B5 Cs H4 O10'
_chemical_formula_sum            'B5 H4 Cs O10'
_chemical_formula_weight         350.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1898(19)
_cell_length_b                   7.6098(17)
_cell_length_c                   12.930(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.895(6)
_cell_angle_gamma                90
_cell_volume                     936.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1806
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.605
_exptl_absorpt_coefficient_mu    3.989
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1013 before and 0.0835 after correction.
The Ratio of minimum to maximum transmission is 0.8606.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10264
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1418
_reflns_number_total             2164
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.849
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2164
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+5.2509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.1013
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O6-H6 = O1-H1 = O4-H4 = O9-H9
 0.95 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.81974(5) 0.83845(7) 0.68966(4) 0.03403(17) Uani 1 1 d . . . . .
O2 O -0.1119(4) 0.6796(6) 0.3100(4) 0.0203(10) Uani 1 1 d . . . . .
O3 O 0.0806(4) 0.8315(7) 0.4388(4) 0.0239(10) Uani 1 1 d . . . . .
O7 O 0.3092(4) 0.7793(6) 0.4300(4) 0.0242(11) Uani 1 1 d . . . . .
O1 O -0.1568(5) 0.9078(7) 0.4117(4) 0.0271(12) Uani 1 1 d D . . . .
O10 O 0.1214(4) 0.5884(6) 0.3353(4) 0.0242(11) Uani 1 1 d . . . . .
O5 O 0.2128(5) 0.5847(7) 0.5330(4) 0.0290(12) Uani 1 1 d . . . . .
O8 O 0.4596(4) 0.6383(7) 0.5953(4) 0.0272(12) Uani 1 1 d . . . . .
O6 O 0.3711(5) 0.4552(7) 0.6983(4) 0.0268(12) Uani 1 1 d D . . . .
O4 O -0.0673(5) 0.4561(7) 0.1988(4) 0.0292(12) Uani 1 1 d D . . . .
O9 O 0.5564(5) 0.8019(7) 0.4898(4) 0.0317(13) Uani 1 1 d D . . . .
B2 B -0.0602(8) 0.8092(11) 0.3884(6) 0.0198(16) Uani 1 1 d . . . . .
B5 B 0.3417(8) 0.5589(10) 0.6067(7) 0.0206(17) Uani 1 1 d . . . . .
B4 B 0.4380(7) 0.7424(11) 0.5032(7) 0.0212(17) Uani 1 1 d . . . . .
B1 B -0.0170(8) 0.5749(11) 0.2830(7) 0.0248(18) Uani 1 1 d . . . . .
B3 B 0.1833(8) 0.6935(10) 0.4357(7) 0.0201(17) Uani 1 1 d . . . . .
H1 H -0.121(7) 1.006(6) 0.458(5) 0.03(2) Uiso 1 1 d D . . . .
H9 H 0.534(10) 0.870(12) 0.424(5) 0.08(4) Uiso 1 1 d D . . . .
H4 H -0.166(3) 0.441(14) 0.166(8) 0.09(4) Uiso 1 1 d D . . . .
H6 H 0.289(5) 0.408(11) 0.705(7) 0.05(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O3 3.362(5) 3_676 ?
Cs1 O7 3.273(5) 4_676 ?
Cs1 O7 3.337(5) 3_676 ?
Cs1 O1 3.723(5) 1_655 ?
Cs1 O10 3.264(5) 4_676 ?
Cs1 O10 3.339(5) 3_666 ?
Cs1 O8 3.753(4) . ?
Cs1 O8 3.679(5) 2_656 ?
Cs1 O6 3.092(5) 2_656 ?
Cs1 O4 3.297(5) 3_666 ?
Cs1 O9 3.002(5) . ?
Cs1 B1 3.682(8) 3_666 ?
O2 B2 1.378(9) . ?
O2 B1 1.389(9) . ?
O3 B2 1.358(8) . ?
O3 B3 1.492(9) . ?
O7 B4 1.346(8) . ?
O7 B3 1.464(9) . ?
O1 B2 1.354(9) . ?
O1 H1 0.94(2) . ?
O10 B1 1.333(9) . ?
O10 B3 1.463(9) . ?
O5 B5 1.334(8) . ?
O5 B3 1.445(9) . ?
O8 B5 1.398(9) . ?
O8 B4 1.382(9) . ?
O6 B5 1.364(9) . ?
O6 H6 0.94(2) . ?
O4 B1 1.367(10) . ?
O4 H4 0.95(2) . ?
O9 B4 1.356(9) . ?
O9 H9 0.95(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cs1 O1 44.16(11) 3_676 1_655 ?
O3 Cs1 O8 125.12(10) 3_676 . ?
O3 Cs1 O8 72.49(11) 3_676 2_656 ?
O3 Cs1 B1 115.79(15) 3_676 3_666 ?
O7 Cs1 O3 142.34(12) 4_676 3_676 ?
O7 Cs1 O3 42.07(11) 3_676 3_676 ?
O7 Cs1 O7 122.57(12) 4_676 3_676 ?
O7 Cs1 O1 65.09(12) 3_676 1_655 ?
O7 Cs1 O1 172.10(11) 4_676 1_655 ?
O7 Cs1 O10 83.87(12) 4_676 3_666 ?
O7 Cs1 O10 149.06(12) 3_676 3_666 ?
O7 Cs1 O8 80.68(11) 4_676 . ?
O7 Cs1 O8 91.46(11) 3_676 . ?
O7 Cs1 O8 70.75(11) 4_676 2_656 ?
O7 Cs1 O8 80.99(11) 3_676 2_656 ?
O7 Cs1 O4 71.19(12) 4_676 3_666 ?
O7 Cs1 B1 82.92(16) 4_676 3_666 ?
O7 Cs1 B1 154.23(16) 3_676 3_666 ?
O1 Cs1 O8 97.80(10) 1_655 . ?
O10 Cs1 O3 121.04(12) 4_676 3_676 ?
O10 Cs1 O3 125.65(12) 3_666 3_676 ?
O10 Cs1 O7 84.06(12) 4_676 3_676 ?
O10 Cs1 O7 42.45(11) 4_676 4_676 ?
O10 Cs1 O1 88.23(12) 3_666 1_655 ?
O10 Cs1 O1 143.00(11) 4_676 1_655 ?
O10 Cs1 O10 113.03(13) 4_676 3_666 ?
O10 Cs1 O8 78.20(11) 4_676 2_656 ?
O10 Cs1 O8 76.25(11) 3_666 . ?
O10 Cs1 O8 61.44(11) 4_676 . ?
O10 Cs1 O8 126.42(11) 3_666 2_656 ?
O10 Cs1 O4 113.46(12) 4_676 3_666 ?
O10 Cs1 B1 21.17(14) 3_666 3_666 ?
O10 Cs1 B1 121.31(16) 4_676 3_666 ?
O8 Cs1 O1 114.16(11) 2_656 1_655 ?
O8 Cs1 O8 139.53(6) 2_656 . ?
O8 Cs1 B1 106.96(15) 2_656 3_666 ?
O6 Cs1 O3 65.17(12) 2_656 3_676 ?
O6 Cs1 O7 97.68(12) 2_656 3_676 ?
O6 Cs1 O7 90.38(12) 2_656 4_676 ?
O6 Cs1 O1 90.36(12) 2_656 1_655 ?
O6 Cs1 O10 114.69(13) 2_656 4_676 ?
O6 Cs1 O10 97.86(12) 2_656 3_666 ?
O6 Cs1 O8 38.87(11) 2_656 2_656 ?
O6 Cs1 O8 169.71(12) 2_656 . ?
O6 Cs1 O4 59.84(13) 2_656 3_666 ?
O6 Cs1 B1 76.72(16) 2_656 3_666 ?
O4 Cs1 O3 113.92(12) 3_666 3_676 ?
O4 Cs1 O7 155.34(12) 3_666 3_676 ?
O4 Cs1 O1 102.49(12) 3_666 1_655 ?
O4 Cs1 O10 41.01(11) 3_666 3_666 ?
O4 Cs1 O8 85.69(11) 3_666 2_656 ?
O4 Cs1 O8 111.91(12) 3_666 . ?
O4 Cs1 B1 21.71(15) 3_666 3_666 ?
O9 Cs1 O3 88.77(12) . 3_676 ?
O9 Cs1 O7 66.31(13) . 3_676 ?
O9 Cs1 O7 118.05(13) . 4_676 ?
O9 Cs1 O1 61.79(12) . 1_655 ?
O9 Cs1 O10 88.01(13) . 4_676 ?
O9 Cs1 O10 87.87(13) . 3_666 ?
O9 Cs1 O8 145.69(13) . 2_656 ?
O9 Cs1 O8 38.03(12) . . ?
O9 Cs1 O6 151.49(14) . 2_656 ?
O9 Cs1 O4 128.55(14) . 3_666 ?
O9 Cs1 B1 107.05(17) . 3_666 ?
B1 Cs1 O1 89.59(16) 3_666 1_655 ?
B1 Cs1 O8 96.99(15) 3_666 . ?
B2 O2 B1 118.5(5) . . ?
B2 O3 Cs1 108.0(4) . 3_676 ?
B2 O3 B3 122.0(6) . . ?
B3 O3 Cs1 100.0(4) . 3_676 ?
Cs1 O7 Cs1 86.50(12) 4_575 3_676 ?
B4 O7 Cs1 129.2(4) . 3_676 ?
B4 O7 Cs1 104.8(4) . 4_575 ?
B4 O7 B3 121.6(6) . . ?
B3 O7 Cs1 101.8(4) . 3_676 ?
B3 O7 Cs1 104.6(4) . 4_575 ?
Cs1 O1 H1 69(5) 1_455 . ?
B2 O1 Cs1 116.0(4) . 1_455 ?
B2 O1 H1 116(4) . . ?
Cs1 O10 Cs1 86.61(11) 4_575 3_666 ?
B1 O10 Cs1 94.1(4) . 3_666 ?
B1 O10 Cs1 118.8(5) . 4_575 ?
B1 O10 B3 122.3(6) . . ?
B3 O10 Cs1 105.0(4) . 4_575 ?
B3 O10 Cs1 125.6(4) . 3_666 ?
B5 O5 B3 123.6(6) . . ?
Cs1 O8 Cs1 75.09(8) 2_646 . ?
B5 O8 Cs1 156.7(4) . . ?
B5 O8 Cs1 88.2(4) . 2_646 ?
B4 O8 Cs1 83.3(4) . . ?
B4 O8 Cs1 150.9(4) . 2_646 ?
B4 O8 B5 117.4(5) . . ?
Cs1 O6 H6 129(5) 2_646 . ?
B5 O6 Cs1 116.4(4) . 2_646 ?
B5 O6 H6 112(5) . . ?
Cs1 O4 H4 130(7) 3_666 . ?
B1 O4 Cs1 95.2(4) . 3_666 ?
B1 O4 H4 118(7) . . ?
Cs1 O9 H9 125(6) . . ?
B4 O9 Cs1 118.9(4) . . ?
B4 O9 H9 110(6) . . ?
O3 B2 O2 120.2(6) . . ?
O1 B2 O2 116.3(6) . . ?
O1 B2 O3 123.5(6) . . ?
O5 B5 Cs1 162.8(5) . 2_646 ?
O5 B5 O8 121.7(7) . . ?
O5 B5 O6 124.1(6) . . ?
O8 B5 Cs1 70.8(3) . 2_646 ?
O6 B5 Cs1 45.3(3) . 2_646 ?
O6 B5 O8 114.3(6) . . ?
Cs1 B4 Cs1 123.9(2) 4_575 . ?
O7 B4 Cs1 156.3(5) . . ?
O7 B4 Cs1 55.4(4) . 4_575 ?
O7 B4 O8 122.7(6) . . ?
O7 B4 O9 122.0(7) . . ?
O8 B4 Cs1 75.8(3) . . ?
O8 B4 Cs1 135.3(5) . 4_575 ?
O9 B4 Cs1 83.0(4) . 4_575 ?
O9 B4 Cs1 43.1(3) . . ?
O9 B4 O8 115.3(6) . . ?
O2 B1 Cs1 150.5(5) . 3_666 ?
O10 B1 Cs1 64.8(4) . 3_666 ?
O10 B1 O2 122.3(7) . . ?
O10 B1 O4 118.8(7) . . ?
O4 B1 Cs1 63.1(4) . 3_666 ?
O4 B1 O2 118.9(6) . . ?
Cs1 B3 Cs1 70.83(14) 4_575 3_676 ?
O3 B3 Cs1 57.9(3) . 3_676 ?
O3 B3 Cs1 121.5(4) . 4_575 ?
O7 B3 Cs1 56.7(3) . 3_676 ?
O7 B3 Cs1 54.2(3) . 4_575 ?
O7 B3 O3 108.8(6) . . ?
O10 B3 Cs1 101.1(4) . 3_676 ?
O10 B3 Cs1 53.8(3) . 4_575 ?
O10 B3 O3 108.9(5) . . ?
O10 B3 O7 107.9(6) . . ?
O5 B3 Cs1 130.4(4) . 4_575 ?
O5 B3 Cs1 148.4(5) . 3_676 ?
O5 B3 O3 108.1(6) . . ?
O5 B3 O7 112.6(5) . . ?
O5 B3 O10 110.4(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1 O3 B2 O2 98.4(7) 3_676 . . . ?
Cs1 O3 B2 O1 -82.5(7) 3_676 . . . ?
Cs1 O3 B3 Cs1 -33.0(4) 3_676 . . 4_575 ?
Cs1 O3 B3 O7 25.9(5) 3_676 . . . ?
Cs1 O3 B3 O10 -91.5(5) 3_676 . . . ?
Cs1 O3 B3 O5 148.5(4) 3_676 . . . ?
Cs1 O7 B4 Cs1 -1.0(17) 3_676 . . . ?
Cs1 O7 B4 Cs1 -97.7(5) 3_676 . . 4_575 ?
Cs1 O7 B4 Cs1 96.7(13) 4_575 . . . ?
Cs1 O7 B4 O8 136.6(6) 3_676 . . . ?
Cs1 O7 B4 O8 -125.7(7) 4_575 . . . ?
Cs1 O7 B4 O9 52.7(8) 4_575 . . . ?
Cs1 O7 B4 O9 -45.0(10) 3_676 . . . ?
Cs1 O7 B3 Cs1 -89.4(2) 4_575 . . 3_676 ?
Cs1 O7 B3 Cs1 89.4(2) 3_676 . . 4_575 ?
Cs1 O7 B3 O3 -26.3(5) 3_676 . . . ?
Cs1 O7 B3 O3 -115.7(5) 4_575 . . . ?
Cs1 O7 B3 O10 91.8(5) 3_676 . . . ?
Cs1 O7 B3 O10 2.3(6) 4_575 . . . ?
Cs1 O7 B3 O5 -146.1(5) 3_676 . . . ?
Cs1 O7 B3 O5 124.5(5) 4_575 . . . ?
Cs1 O1 B2 O2 110.0(6) 1_455 . . . ?
Cs1 O1 B2 O3 -69.2(8) 1_455 . . . ?
Cs1 O10 B1 Cs1 88.4(3) 4_575 . . 3_666 ?
Cs1 O10 B1 O2 -124.4(6) 4_575 . . . ?
Cs1 O10 B1 O2 147.2(7) 3_666 . . . ?
Cs1 O10 B1 O4 54.5(9) 4_575 . . . ?
Cs1 O10 B1 O4 -33.9(7) 3_666 . . . ?
Cs1 O10 B3 Cs1 152.7(2) 3_666 . . 3_676 ?
Cs1 O10 B3 Cs1 56.0(3) 4_575 . . 3_676 ?
Cs1 O10 B3 Cs1 96.7(3) 3_666 . . 4_575 ?
Cs1 O10 B3 O3 115.6(5) 4_575 . . . ?
Cs1 O10 B3 O3 -147.6(4) 3_666 . . . ?
Cs1 O10 B3 O7 -2.3(6) 4_575 . . . ?
Cs1 O10 B3 O7 94.4(6) 3_666 . . . ?
Cs1 O10 B3 O5 -125.8(5) 4_575 . . . ?
Cs1 O10 B3 O5 -29.1(7) 3_666 . . . ?
Cs1 O8 B5 Cs1 -43.8(10) . . . 2_646 ?
Cs1 O8 B5 O5 -166.8(7) 2_646 . . . ?
Cs1 O8 B5 O5 149.4(7) . . . . ?
Cs1 O8 B5 O6 13.1(6) 2_646 . . . ?
Cs1 O8 B5 O6 -30.7(15) . . . . ?
Cs1 O8 B4 Cs1 -42.0(8) 2_646 . . . ?
Cs1 O8 B4 Cs1 82.2(10) 2_646 . . 4_575 ?
Cs1 O8 B4 Cs1 124.3(5) . . . 4_575 ?
Cs1 O8 B4 O7 154.2(5) 2_646 . . . ?
Cs1 O8 B4 O7 -163.8(7) . . . . ?
Cs1 O8 B4 O9 -24.3(13) 2_646 . . . ?
Cs1 O8 B4 O9 17.7(6) . . . . ?
Cs1 O6 B5 O5 162.4(6) 2_646 . . . ?
Cs1 O6 B5 O8 -17.5(8) 2_646 . . . ?
Cs1 O4 B1 O2 -146.6(6) 3_666 . . . ?
Cs1 O4 B1 O10 34.4(7) 3_666 . . . ?
Cs1 O9 B4 Cs1 -162.8(3) . . . 4_575 ?
Cs1 O9 B4 O7 155.9(6) . . . . ?
Cs1 O9 B4 O8 -25.6(8) . . . . ?
B2 O2 B1 Cs1 99.8(10) . . . 3_666 ?
B2 O2 B1 O10 4.4(11) . . . . ?
B2 O2 B1 O4 -174.5(7) . . . . ?
B2 O3 B3 Cs1 85.8(7) . . . 4_575 ?
B2 O3 B3 Cs1 118.8(6) . . . 3_676 ?
B2 O3 B3 O7 144.7(6) . . . . ?
B2 O3 B3 O10 27.3(9) . . . . ?
B2 O3 B3 O5 -92.7(7) . . . . ?
B5 O5 B3 Cs1 58.5(9) . . . 4_575 ?
B5 O5 B3 Cs1 -65.6(11) . . . 3_676 ?
B5 O5 B3 O3 -123.2(7) . . . . ?
B5 O5 B3 O7 -2.9(10) . . . . ?
B5 O5 B3 O10 117.8(7) . . . . ?
B5 O8 B4 Cs1 168.7(6) . . . . ?
B5 O8 B4 Cs1 -67.0(8) . . . 4_575 ?
B5 O8 B4 O7 4.9(11) . . . . ?
B5 O8 B4 O9 -173.6(6) . . . . ?
B4 O7 B3 Cs1 152.5(7) . . . 3_676 ?
B4 O7 B3 Cs1 -118.1(7) . . . 4_575 ?
B4 O7 B3 O3 126.2(7) . . . . ?
B4 O7 B3 O10 -115.7(7) . . . . ?
B4 O7 B3 O5 6.4(9) . . . . ?
B4 O8 B5 Cs1 165.6(6) . . . 2_646 ?
B4 O8 B5 O5 -1.2(10) . . . . ?
B4 O8 B5 O6 178.7(6) . . . . ?
B1 O2 B2 O3 -0.9(10) . . . . ?
B1 O2 B2 O1 179.9(6) . . . . ?
B1 O10 B3 Cs1 -139.5(7) . . . 4_575 ?
B1 O10 B3 Cs1 -83.5(7) . . . 3_676 ?
B1 O10 B3 O3 -23.8(9) . . . . ?
B1 O10 B3 O7 -141.8(6) . . . . ?
B1 O10 B3 O5 94.7(8) . . . . ?
B3 O3 B2 O2 -16.5(10) . . . . ?
B3 O3 B2 O1 162.7(7) . . . . ?
B3 O7 B4 Cs1 -145.4(11) . . . . ?
B3 O7 B4 Cs1 117.9(6) . . . 4_575 ?
B3 O7 B4 O8 -7.8(11) . . . . ?
B3 O7 B4 O9 170.6(7) . . . . ?
B3 O10 B1 Cs1 -137.4(7) . . . 3_666 ?
B3 O10 B1 O2 9.8(11) . . . . ?
B3 O10 B1 O4 -171.3(7) . . . . ?
B3 O5 B5 Cs1 -132.6(15) . . . 2_646 ?
B3 O5 B5 O8 0.6(11) . . . . ?
B3 O5 B5 O6 -179.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
